MMB-ICA , CAS No.1188516-52-0

CAS: 1188516-52-0 Cat. No.: M1442738 Formula: C₁₅H₁₈N₂O₃ Peso molecolare: 274.32

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

MMB-ICA is a metabolite of MMB-CHMICA.

Specifications

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Nomi e identificatori

Peso molecolare

274.32

Application Protocols

• Item-specific facts (from Product Data)

  • No tested applications or recommended dilutions are provided for this compound.

• General protocol template for small-molecule screening (not item-specific)

  1. Stock preparation: Bring vial to room temperature in a desiccator. Open under dry air/N2 if hygroscopicity is suspected. Dissolve in anhydrous DMSO to 10–50 mM. Vortex and, if needed, sonicate briefly. Record clarity.
  2. Aliquoting: Dispense single-use aliquots (e.g., 10–50 µL) into inert, low-bind tubes or plates. Store at −20 °C protected from light. Avoid repeated freeze–thaw.
  3. Working solutions: Immediately before use, dilute the DMSO stock into assay buffer or media to the desired concentration, maintaining a consistent vehicle (typically ≤0.5–1% DMSO v/v). Mix thoroughly and inspect for precipitation.
  4. Controls: Include vehicle-only controls and, if available, a positive control compound. Run serial dilutions (e.g., 10-point, 1:3) for concentration–response analysis.
  5. Post-assay QC: If activity is observed, confirm compound integrity by LC–MS and check for adsorption losses (compare pre/post concentrations in plastic vs glassware as needed).

• Notes

  • Parameters above are general guidance and not specific to this item; validate in your system.

Biological Roles

• Item-specific facts (from Product Data)

  • No biological target, pathway, or role is provided for this item.

• General notes (not item-specific)

  • Library compounds are commonly explored in unbiased phenotypic screens or target-focused assays to uncover modulation of enzymes, receptors, transporters, or signaling pathways.
  • Until a validated MoA is assigned, such compounds have no defined biological “role” beyond serving as research tools.

• Practical recommendations

  • If used in cellular or biochemical assays, characterize baseline liabilities (solubility, stability in assay buffer/media, photolability, redox activity) and evaluate nonspecific effects (membrane disruption, aggregation, dye interference) using standard counter-assays.
  • Establish a concentration ceiling based on cytotoxicity/assay interference controls and maintain consistent vehicle concentrations across all conditions.

• Compliance note

  • For research use only. Not for human or veterinary use, diagnostic procedures, or clinical applications.

Buffer Applications

• Applicability

  • This product is a small-molecule library member rather than a buffering reagent; it is not intended to establish or control solution pH.

• Practical handling in buffered systems (general; not item-specific)

  • Prepare a concentrated DMSO stock, then dilute into the desired assay buffer (e.g., HEPES, PBS, Tris) to the working concentration, keeping final DMSO typically ≤0.5–1% v/v.
  • To mitigate precipitation, add the compound solution to buffer slowly with mixing; consider including 0.01–0.05% nonionic surfactant if compatible with the assay.
  • Filter sterilize (0.22 µm) only if the compound is known to be stable and non-adsorptive to membranes; otherwise, prepare fresh immediately before use.

• Not specified for this item; refer to CoA/Spec Sheet for

  • Aqueous solubility limits
  • pH stability range
  • Compatibility with divalent cations and reducing agents

Green Alternatives

• Context

  • Specific solvent/process attributes for this item are not provided. The following sustainability notes are general guidance for handling small-molecule library compounds.

• Greener choices for dissolution and processing (general)

  • Favor DMSO, ethanol, and water as primary media where compatible with assay systems, minimizing use of chlorinated solvents (DCM, chloroform) and high-toxicity polar aprotics (DMF, DMAc, NMP).
  • For chromatography, consider greener eluents (EtOAc/hexane replacement with cyclopentyl methyl ether [CPME] or heptane; MeOH instead of ACN when feasible) while balancing resolution demands.

• Example comparison (general)

  • DMF/NMP vs DMSO/EtOH: DMSO/EtOH typically present lower reproductive-toxicity concerns and improved operator safety; DMF/NMP remain useful for challenging solubility but should be limited and carefully managed.
  • DCM vs EtOAc/CPME: EtOAc or CPME can often replace DCM in liquid–liquid extraction and normal-phase workups with lower environmental impact and peroxide risk management for ethers.

• Operational practices

  • Use microscale reactions and miniaturized assays to reduce solvent consumption.
  • Implement solvent recycling where compatible with purity requirements.
  • Document energy-saving storage (consolidated -20 °C units, door-open-time minimization) to reduce cold-chain footprint.

Pharmaceutical Uses

• Applicability

  • No pharmacopeial status, excipient role, or formulation use is specified for this item. It is supplied strictly for research use only.

• General considerations (not item-specific)

  • If a small molecule transitions from a research tool to a development candidate, additional data are required: solid form (polymorph, salt/cocrystal), hygroscopicity, thermal behavior (DSC/TGA), and compatibility with common excipients.
  • Early preformulation solubility screens (pH-modified media, cosolvents, lipids) and stability studies (hydrolysis, oxidation, photolysis) guide dosage-form feasibility; none of these are provided here for this item.

• Compliance note

  • No therapeutic or clinical claims are made. Not for human or veterinary administration.

Physical Properties

• Item-specific facts (from Product Data)

  • Appearance: Not specified for this item; refer to CoA/Spec Sheet.
  • Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
  • Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.

• Not specified for this item; refer to CoA/Spec Sheet for:

  • Melting point (MP)
  • Boiling point (BP)
  • Density
  • Refractive index
  • LogP/logD
  • pKa
  • UV/Vis characteristics and cutoff
  • Water content or residual solvents
  • Solubility profile in common media (water, DMSO, MeOH, EtOH, buffers)

• General guidance (literature/practice; not item-specific)

  • For small-molecule screening compounds of unknown polarity, initial dissolution is typically attempted in anhydrous DMSO to prepare a 10–50 mM master stock, followed by dilution into aqueous assay buffer containing 0.1–1% DMSO.
  • If solubility is limited, co-solvent approaches (DMSO + MeOH/EtOH/PEG400) and sonication/gentle warming (≤40 °C) can help, provided the compound is thermally stable. Always verify stability by LC–MS after stress.
  • Avoid high pH or strong acids unless the ionization state and stability are known; hydrolysis of esters or amides and base/acid lability are common failure modes.

Quality and Grades

• Item-specific facts (from Product Data)

  • Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.

• How to interpret grades (general guidance)

  • For small-molecule screening compounds, vendors typically report HPLC/UPLC purity at a specified wavelength, along with MS (ESI) confirmation and, where applicable, 1H NMR. Impurities near UV cutoff can impact analytical detection and assay outcomes.
  • If stated as “library” or “screening” grade, expect purity thresholds commonly ≥95% by HPLC unless otherwise indicated; verify details on the CoA.

• What to check on receipt (practical tips)

  • Confirm the lot-specific purity method (single- vs multi-wavelength HPLC) and solvent system, residual solvents, water content (Karl Fischer), and salt/form (free base vs salt).
  • If chirality is possible, clarify enantiomeric/diastereomeric ratio or absolute configuration; if not specified, assume racemate or unspecified stereochemistry.
  • Document any stabilizers or formulating excipients if present; none are specified for this item.

• Fit-for-purpose verification

  • For biochemical assays, run an orthogonal purity check (e.g., ELSD or CAD) to detect non-UV-active impurities.
  • For cell-based assays, test for endotoxin or adventitious bioburden if relevant to your workflow (not typically guaranteed for research chemicals).

Reaction and Applications

• Item-specific facts (from Product Data)

  • Manufacturer applications: Not specified in the listing.

• General research applications (not item-specific)

  • Small molecules in compound libraries are commonly used for target identification, phenotypic screening, hit validation, and SAR development in medicinal chemistry programs.
  • They may serve as reference ligands, tool compounds, or starting points for analog synthesis once a biological profile is established.

• Not typically used as a reagent

  • Without a disclosed structure, this item should not be assumed to function as a reagent, catalyst, or building block in named reactions. If synthetic use is intended, obtain the full structural specification and stability profile first.

• Practical guidance

  • When incorporating a new library member into screening cascades, establish a robust compound management workflow: QC confirmation on receipt, DMSO stock preparation, plating under inert/dry conditions, and tracking freeze–thaw history.
  • Evaluate aggregation or fluorescence interference risks in biochemical assays via counter-screens (e.g., detergent-supplemented assays, redox/PAINS checks) and orthogonal readouts.
  • For any observed activity, perform concentration–response curves, replicate testing, and orthogonal validation before committing to follow-up chemistry.

Reaction Conditions

• Applicability

  • No reaction conditions are provided, and the compound is not offered as a reagent/catalyst. This section is therefore not typically applicable.

• General notes (not item-specific)

  • Should derivatization be pursued once the structure is known, select conditions compatible with any labile motifs (avoid strong base for base-sensitive esters, avoid strong acid for acetal/ketal groups, etc.).
  • For parallel synthesis/SAR, adopt standardized micro-scale conditions with rapid analytical feedback (UPLC–MS) to optimize conversions and avoid degradation.

• Data gap

  • Named reactions, solvent/temperature windows, and catalyst systems are not specified for this item; refer to CoA/Spec Sheet or primary literature once the structure is confirmed.

Safety and Handling

• Item-specific hazard information (from Product Data)

  • Signal word: Not specified for this item; refer to SDS.
  • H-statements: Not specified for this item; refer to SDS.
  • GHS classification/pictograms: Not specified for this item; refer to SDS.

• General laboratory precautions (not item-specific; follow your institutional EHS policies)

  • Handle unknown or bioactive small molecules in a certified chemical fume hood with appropriate PPE: lab coat, nitrile gloves (double-glove if needed), and splash goggles.
  • Avoid inhalation and skin contact; prevent aerosolization when weighing powders. Use antistatic tools and weigh boats with covers.
  • Prevent environmental release; dispose of wastes as halogenated or non-halogenated organic waste according to composition and local regulations.

• Storage incompatibilities and controls (general)

  • Store tightly sealed under inert headspace or desiccation as appropriate, segregated from oxidizers, acids/bases, and strong reducing agents until compatibility is known.
  • Protect from light and moisture unless stability data indicate otherwise.

• First-aid overview (general)

  • Skin/eye contact: Rinse with water for at least 15 minutes; remove contaminated clothing. Seek medical attention if irritation persists.
  • Inhalation: Move to fresh air; seek medical attention for symptoms.
  • Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.

• Definitive safety information is provided in the product-specific SDS; consult it before use.

Solvent Selection

• Item-specific facts (from Product Data)

  • No solvent or solubility specifications are provided for this item; refer to CoA/Spec Sheet.

• Practical selection strategy (general; not item-specific)

  • Primary stock solvent: Anhydrous DMSO is the default for diverse small molecules due to broad solvating power and miscibility with aqueous buffers at ≤1% v/v in many assays.
  • Secondary solvents: If DMSO is inadequate, consider MeOH, EtOH, acetonitrile, DMF, or PEG400, then dilute into buffer containing surfactants (e.g., 0.01–0.05% Tween-20) to mitigate precipitation.
  • Buffer compatibility: Maintain final organic content as low as feasible to avoid impacting assay readouts; control-match vehicle across samples.

• Comparative considerations (general)

  • DMSO vs MeOH/EtOH: DMSO offers superior solvency for polar/medium-polarity molecules; MeOH/EtOH may be less cytotoxic at the same v/v but often have lower solubility capacity.
  • ACN: Good for HPLC analytics and some preparations; tends to precipitate proteins—use cautiously in biochemical assays.
  • Water-only dissolution: Attempt only if the compound is known to be ionic/highly polar or if a salt form is supplied.

• Practical tips

  • Prepare concentrated master stocks (e.g., 10–50 mM), verify clarity visually and by quick LC–MS or UV, and aliquot to avoid freeze–thaw cycles.
  • Employ gentle warming and sonication as needed; avoid prolonged heating without stability data.

Storage and Reconstitution

• Item-specific facts (from Product Data)

  • Storage conditions: Store at −20 °C.
  • Shipped in: Ice chest + ice pads.

• Reconstitution (general guidance; not item-specific)

  • Allow the sealed vial to equilibrate to room temperature before opening to avoid moisture condensation. If sensitive, open under dry nitrogen/argon.
  • Prepare a concentrated stock in an appropriate solvent (commonly anhydrous DMSO for small molecules). Document the final concentration on the vial/ELN.
  • If aqueous stocks are required, ensure the compound is stable at the intended pH/ionic strength; prepare fresh as needed.

• Handling and stability (general)

  • Protect from light and humidity; use desiccants and amber containers when applicable. Minimize freeze–thaw by aliquoting single-use portions.
  • Track storage history; many screening compounds retain integrity for 12–24 months at −20 °C when dry and sealed, but actual stability for this item is Not specified; refer to CoA/Spec Sheet.

• Disposal

  • Dispose of unused material and solutions according to local regulations for organic laboratory chemicals.

• Research Use Note

  • For research use only.

Structure and Identity

• Item-specific facts (from Product Data)

  • Product name: MMB-ICA (SKU: M1442738)
  • CAS: 1188516-52-0
  • Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
  • Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
  • InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
  • SMILES: Not specified for this item; refer to CoA/Spec Sheet.

• Literature/general notes (not item-specific)

  • The “ICA” suffix is commonly used in medicinal-chemistry shorthand for carboxamide-containing small molecules; however, the exact ring system(s), substitution pattern, and stereochemistry for this specific CAS are not provided here.
  • Without a supplied structure, stereochemical descriptors, ring systems (e.g., indole/indazole/aromatic heterocycles), and functional-group inventory cannot be confirmed for this specific item.

• Practical implications

  • Identity confirmation in research workflows should rely on the item’s Certificate of Analysis (CoA) and/or independent analytical verification (HPLC/LC–MS, NMR) as needed.
  • If you require canonical identifiers (InChI/SMILES) for compound registration or electronic lab notebooks, request the full specification package or CoA before initiating studies.

Synthetic Utility

• Applicability

  • Without a disclosed structure, this product should not be presumed to serve as a general-purpose reagent or building block.

• General commentary (not item-specific)

  • If structural details become available and synthetic derivatization is desired for SAR, common modification strategies include bioisosteric replacement, heteroatom scanning, and substituent modulation to tune physicochemical properties.
  • Late-stage functionalization (LSF) approaches—C–H activation, photocatalytic amination/arylation, or Minisci-type reactions—can be explored if the scaffold supports them; however, feasibility depends entirely on the actual functional groups present.

• Practical recommendations

  • Obtain the structural specification and analytical data (NMR, HRMS) before planning any transformations.
  • Run small-scale feasibility reactions and monitor by LC–MS to assess stability and identify liabilities (e.g., hydrolyzable esters/amides, oxidizable heteroatoms).

Target Specificity

• Item-specific facts (from Product Data)

  • No target, pathway, or selectivity data are provided for this compound.

• General guidance (not item-specific)

  • If used in biological studies, determine apparent target engagement via orthogonal assays (binding/biophysical, enzymatic activity, cellular phenotypes) and evaluate selectivity across relevant off-target panels.
  • Incorporate counter-screens to rule out assay interference and nonspecific mechanisms (aggregation, redox cycling, membrane disruption).

• Data gap

  • Target class, Kd/IC50/EC50 values, and selectivity indices are not specified for this item; consult CoA/Spec Sheet or generate de novo in your assay system.